2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2012, by the GROMACS development team, led by
5 # David van der Spoel, Berk Hess, Erik Lindahl, and including many
6 # others, as listed in the AUTHORS file in the top-level source
7 # directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8)
36 # Keep CMake suitably quiet on Cygwin
37 set(CMAKE_LEGACY_CYGWIN_WIN32 0) # Remove when CMake >= 2.8.4 is required
39 # Allows CPack to act differently for normal tools and mdrun (e.g. because of MPI)
40 set(CPACK_COMPONENT_GROUP_TOOLS_DESCRIPTION "All GROMACS executable tools")
41 set(CPACK_COMPONENT_GROUP_MDRUN_DESCRIPTION "GROMACS executable for running simulations")
43 # override bugs on OS X where Cmake picks gcc (GNU) for C instead of system default cc (Clang).
45 set(CMAKE_C_COMPILER_INIT "cc")
50 mark_as_advanced(DART_ROOT)
52 # PROJECT_VERSION should have the following structure:
53 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
55 # The "-dev" suffix is important to keep because it makes possible to distinguish
56 # between a build from official release and a build from git release branch on a
57 # machine with no git.
59 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
60 set(PROJECT_VERSION "4.6-beta2-dev")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
68 # It is a bit irritating, but this has to be set separately for now!
69 SET(CPACK_PACKAGE_VERSION_MAJOR "4")
70 SET(CPACK_PACKAGE_VERSION_MINOR "6")
71 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
73 # The numerical gromacs version. It is 40600 for 4.6.0.
74 # The #define GMX_VERSION in gmx_header_config_h is set to this value.
76 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
77 if(CPACK_PACKAGE_VERSION_PATCH)
79 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
82 # The API version tracks the numerical Gromacs version (for now).
83 # It is potentially different from the Gromacs version in the future, if
84 # the programs/libraries diverge from the presumably more stable API.
85 # The #define GMX_API_VERSION in version.h is set to this value to
86 # provide backward compatibility of software written against the Gromacs API.
87 set(API_VERSION ${NUM_VERSION})
89 # Cmake modules/macros are in a subdirectory to keep this file cleaner
90 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
92 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
93 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
96 include(gmxBuildTypeReference)
98 if(NOT CMAKE_BUILD_TYPE)
99 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
100 endif(NOT CMAKE_BUILD_TYPE)
104 set(GMX_USE_RELATIVE_INSTALL_PATH OFF CACHE STRING "Use relative paths not absolute paths for cmake install. Has only an effect on cpack.")
105 mark_as_advanced(GMX_USE_RELATIVE_INSTALL_PATH)
107 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
108 set(CPACK_PACKAGE_VENDOR "gromacs.org")
109 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
110 if (NOT GMX_USE_RELATIVE_INSTALL_PATH)
111 set(CPACK_SET_DESTDIR "ON")
113 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
114 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
115 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
116 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
117 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
118 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
119 SET(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/man;man")
120 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
122 #must come after all cpack settings!
125 ########################################################################
126 # Check and warn if cache generated on a different host is being reused
127 ########################################################################
129 execute_process(COMMAND hostname
130 OUTPUT_VARIABLE TMP_HOSTNAME
131 OUTPUT_STRIP_TRAILING_WHITESPACE)
132 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
134 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
135 is being reused! This could lead to inconsitencies; therefore, it is
136 recommended to regenerate the cache!")
138 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
139 "Hostname of the machine where the cache was generated.")
142 ########################################################################
143 # User input options - enable C++ - before any CXX flags are changed #
144 ########################################################################
146 # decide on GPU settings based on user-settings and GPU/CUDA detection
147 include(gmxManageGPU)
149 # TODO: move OpenMM to contrib
150 option(GMX_OPENMM "Accelerated execution on GPUs through the OpenMM library (not fully supported)" OFF)
151 mark_as_advanced(GMX_OPENMM)
153 option(GMX_FORCE_CXX "Enable C++ compilation even if not necessary" OFF)
154 mark_as_advanced(GMX_FORCE_CXX)
156 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
159 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
161 ########################################################################
162 # Fix stupid flags on Windows
163 ########################################################################
164 SET(SHARED_LIBS_DEFAULT ON)
165 IF( WIN32 AND NOT CYGWIN)
166 if (NOT BUILD_SHARED_LIBS)
167 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static system libraries (MT instead of MD)!" ON)
168 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
169 SET(SHARED_LIBS_DEFAULT OFF)
171 add_definitions(-DUSE_VISIBILITY -DTMPI_USE_VISIBILITY)
174 IF (GMX_PREFER_STATIC_LIBS)
175 #Only setting Debug and Release flags. Others configurations current not used.
176 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE})
177 SET(CMAKE_C_FLAGS_RELEASE ${CMAKE_C_FLAGS_RELEASE} CACHE STRING "" FORCE)
178 STRING(REPLACE /MD /MT CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
179 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
180 if(CMAKE_CXX_COMPILER_LOADED)
181 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
182 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
183 STRING(REPLACE /MD /MT CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
184 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
188 #Workaround for cmake bug 13174. Replace deprecated options.
189 IF( CMAKE_C_COMPILER_ID MATCHES "Intel" )
190 STRING(REPLACE /GZ /RTC1 CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG})
191 SET(CMAKE_C_FLAGS_DEBUG ${CMAKE_C_FLAGS_DEBUG} CACHE STRING "" FORCE)
193 IF( CMAKE_CXX_COMPILER_ID MATCHES "Intel" AND CMAKE_CXX_COMPILER_LOADED)
194 STRING(REPLACE /GZ /RTC1 CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
195 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG})
196 SET(CMAKE_CXX_FLAGS_DEBUG ${CMAKE_CXX_FLAGS_DEBUG} CACHE STRING "" FORCE)
198 STRING(REPLACE /GX /EHsc CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE})
199 SET(CMAKE_CXX_FLAGS_RELEASE ${CMAKE_CXX_FLAGS_RELEASE} CACHE STRING "" FORCE)
204 ########################################################################
205 # User input options #
206 ########################################################################
207 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
208 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
209 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
210 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
211 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
212 option(GMX_POWERPC_INVSQRT "Use PowerPC hardware 1/sqrt" OFF)
213 mark_as_advanced(GMX_POWERPC_INVSQRT)
214 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
215 mark_as_advanced(GMX_FAHCORE)
217 include(gmxDetectAcceleration)
218 if(NOT DEFINED GMX_CPU_ACCELERATION)
219 if(CMAKE_CROSSCOMPILING)
220 set(GMX_SUGGESTED_CPU_ACCELERATION "None")
221 else(CMAKE_CROSSCOMPILING)
222 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
223 endif(CMAKE_CROSSCOMPILING)
224 endif(NOT DEFINED GMX_CPU_ACCELERATION)
226 set(GMX_CPU_ACCELERATION "@GMX_SUGGESTED_CPU_ACCELERATION@"
227 CACHE STRING "Accelerated CPU kernels. Pick one of: None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, BlueGene, Power6, Fortran")
229 set(GMX_FFT_LIBRARY "fftw3"
230 CACHE STRING "FFT library choices: fftw3,mkl,fftpack[built-in]")
231 option(GMX_BUILD_OWN_FFTW "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack." OFF)
232 mark_as_advanced(GMX_BUILD_OWN_FFTW)
233 option(GMX_DISABLE_FFTW_MEASURE
234 "Do not optimize FFTW setups (not needed with SSE)" OFF)
235 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
236 set(GMX_QMMM_PROGRAM "none"
237 CACHE STRING "QM package choices: none,gaussian,mopac,gamess,orca")
238 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
239 mark_as_advanced(GMX_BROKEN_CALLOC)
240 option(GMX_MPI_IN_PLACE "Enable MPI_IN_PLACE for MPIs that have it defined" ON)
241 mark_as_advanced(GMX_MPI_IN_PLACE)
242 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
243 mark_as_advanced(GMX_LOAD_PLUGINS)
245 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
247 option(USE_VERSION_H "Generate development version string/information" ON)
248 mark_as_advanced(USE_VERSION_H)
250 option(GMX_DEFAULT_SUFFIX "Use default suffixes for GROMACS binaries and libs (_d for double, _mpi for MPI; rerun cmake after changing to see relevant options)" ON)
253 option(GMX_PREFER_STATIC_LIBS "When finding libraries prefer static archives (not available on non-*nix platforms and it will only work if static versions of external dependencies are available and found)!" OFF)
254 mark_as_advanced(GMX_PREFER_STATIC_LIBS)
257 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
258 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
260 ######################################################################
262 # These need to be done early (before further tests).
263 #####################################################################
265 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
266 # are used with permission from CMake v2.8.9 so that GROMACS can detect
267 # invalid options with the Intel Compilers.
268 # These files should be removed from the source tree when a CMake version that
269 # includes the features in question becomes required for building GROMACS.
270 include(CheckCCompilerFlag)
271 if(CMAKE_CXX_COMPILER_LOADED)
272 include(CheckCXXCompilerFlag)
275 # OpenMP check must come before other CFLAGS!
279 # CMake on Windows doesn't support linker flags passed to target_link_libraries
280 # (i.e. it treats /openmp as \openmp library file). Also, no OpenMP linker flags are needed.
281 if(NOT (WIN32 AND NOT CYGWIN))
282 if(CMAKE_COMPILER_IS_GNUCC AND GMX_PREFER_STATIC_OPENMP)
283 set(OpenMP_LINKER_FLAGS "-Wl,-static -lgomp -lrt -Wl,-Bdynamic -lpthread")
284 set(OpenMP_SHARED_LINKER_FLAGS "")
286 # Only set a linker flag if the user didn't set them manually
287 if(NOT DEFINED OpenMP_LINKER_FLAGS)
288 set(OpenMP_LINKER_FLAGS "${OpenMP_C_FLAGS}")
290 if(NOT DEFINED OpenMP_SHARED_LINKER_FLAGS)
291 set(OpenMP_SHARED_LINKER_FLAGS "${OpenMP_C_FLAGS}")
297 "The compiler you are using does not support OpenMP parallelism. This might hurt your performance a lot, in particular with GPUs. Try using a more recent version, or a different compiler. For now, we are proceeding by turning off OpenMP.")
298 set(GMX_OPENMP OFF CACHE STRING "Whether GROMACS will use OpenMP parallelism." FORCE)
306 include(gmxGetCompilerInfo)
307 get_compiler_version()
309 # gcc 4.4.x is buggy and crashes when compiling some files with O3 and OpenMP on.
310 # Detect here whether applying a workaround is needed and will apply it later
311 # on the affected files.
312 include(gmxGCC44O3BugWorkaround)
313 gmx_check_gcc44_bug_workaround_needed(GMX_USE_GCC44_BUG_WORKAROUND)
315 # clang 3.0 is buggy for some unknown reason detected during adding
316 # the SSE2 group kernels for GROMACS 4.6. If we ever work out what
317 # that is, we should replace these tests with a compiler feature test,
318 # update GROMACS Redmine task #1039 and perhaps report a clang bug.
320 # In the meantime, until we require CMake 2.8.10 we cannot rely on it to detect
321 # the compiler version for us. So we need a manual check for clang 3.0.
322 include(gmxDetectClang30)
323 gmx_detect_clang_3_0(COMPILER_IS_CLANG_3_0)
324 if(COMPILER_IS_CLANG_3_0)
325 message(FATAL_ERROR "Your compiler is clang version 3.0, which is known to be buggy for GROMACS. Use a different compiler.")
328 if (CMAKE_C_COMPILER_ID STREQUAL "PGI")
329 message(WARNING "All tested PGI compiler versions (up to 12.9.0) generate binaries which produce incorrect results, or even fail to compile Gromacs. Highly recommended to use a different compiler. If you choose to use PGI, make sure to run the regressiontests.")
332 ########################################################################
333 # Set up binary and library suffixing
334 ########################################################################
335 set(GMX_BINARY_SUFFIX "" CACHE STRING "Suffix for GROMACS binaries (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
336 set(GMX_LIBS_SUFFIX ""
337 CACHE STRING "Suffix for GROMACS libs (default: _d for double, _mpi for MPI, _mpi_d for MPI and double).")
338 if (GMX_DEFAULT_SUFFIX)
339 set(GMX_BINARY_SUFFIX "")
340 set(GMX_LIBS_SUFFIX "")
342 set(GMX_BINARY_SUFFIX "_mpi")
343 set(GMX_LIBS_SUFFIX "_mpi")
346 set (GMX_BINARY_SUFFIX "${GMX_BINARY_SUFFIX}_d")
347 set (GMX_LIBS_SUFFIX "${GMX_LIBS_SUFFIX}_d")
350 set (GMX_BINARY_SUFFIX "-openmm")
351 set (GMX_LIBS_SUFFIX "_openmm")
353 mark_as_advanced(FORCE GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
354 if (NOT SUFFIX_QUIETLY)
355 message(STATUS "Using default binary suffix: \"${GMX_BINARY_SUFFIX}\"")
356 message(STATUS "Using default library suffix: \"${GMX_LIBS_SUFFIX}\"")
357 endif (NOT SUFFIX_QUIETLY)
358 else(GMX_DEFAULT_SUFFIX)
359 mark_as_advanced(CLEAR GMX_BINARY_SUFFIX GMX_LIBS_SUFFIX)
360 if (NOT SUFFIX_QUIETLY)
361 message(STATUS "Using manually set binary suffix: \"${GMX_BINARY_SUFFIX}\"")
362 message(STATUS "Using manually set library suffix: \"${GMX_LIBS_SUFFIX}\"")
363 endif (NOT SUFFIX_QUIETLY)
364 endif(GMX_DEFAULT_SUFFIX)
365 set(SUFFIX_QUIETLY TRUE CACHE INTERNAL "")
369 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
371 if(GMX_SOFTWARE_INVSQRT)
372 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
373 endif(GMX_SOFTWARE_INVSQRT)
374 if(GMX_POWERPC_INVSQRT)
375 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_POWERPC_INVSQRT")
376 endif(GMX_POWERPC_INVSQRT)
378 ########################################################################
379 #Process MPI settings
380 ########################################################################
381 include(gmxManageMPI)
383 #######################################################################
384 # Check for options incompatible with OpenMM build #
385 #######################################################################
387 # we'll use the built-in fft to avoid unnecessary dependencies
388 string(TOUPPER ${GMX_FFT_LIBRARY} GMX_FFT_LIBRARY)
389 if(NOT ${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
390 message(STATUS "No external FFT libraries needed for the OpenMM build, switching to fftpack!")
391 set(GMX_FFT_LIBRARY "fftpack" CACHE STRING
392 "No external FFT libraries needed for the OpenMM build, switching to fftpack!" FORCE)
395 message(FATAL_ERROR "The OpenMM build is not compatible with MPI!")
398 message(STATUS "Thread-MPI not compatible with OpenMM, disabled!")
399 set(GMX_THREAD_MPI OFF CACHE BOOL
400 "Thread-MPI not compatible with OpenMM build, disabled!" FORCE)
401 endif(GMX_THREAD_MPI)
403 message(STATUS "OpenMP multithreading not compatible with OpenMM, disabled")
404 set(GMX_OPENMP OFF CACHE BOOL
405 "OpenMP multithreading not compatible with OpenMM, disabled!" FORCE)
407 if(GMX_SOFTWARE_INVSQRT)
408 set(GMX_SOFTWARE_INVSQRT OFF CACHE STRING
409 "The OpenMM build does not need GROMACS software 1/sqrt!" FORCE)
410 endif(GMX_SOFTWARE_INVSQRT)
411 string(TOUPPER ${GMX_CPU_ACCELERATION} GMX_CPU_ACCELERATION)
412 if(NOT GMX_CPU_ACCELERATION STREQUAL "NONE")
413 message(STATUS "Switching off CPU-based acceleration, the OpenMM build does not support/need any!")
414 set(GMX_CPU_ACCELERATION "None" CACHE STRING
415 "Switching off CPU-based acceleration, the OpenMM build does not support/need any!" FORCE)
418 message(FATAL_ERROR "The OpenMM build does not support FAH build!")
421 message(FATAL_ERROR "The OpenMM-build does not support double precision calculations!")
423 # mark as advanced the unused variables
424 mark_as_advanced(FORCE GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
425 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
427 mark_as_advanced(CLEAR GMX_CPU_ACCELERATION GMX_MPI GMX_FFT_LIBRARY
428 GMX_QMMM_PROGRAM GMX_THREAD_MPI GMX_DOUBLE)
432 ########################################################################
433 # Basic system tests (standard libraries, headers, functions, types) #
434 ########################################################################
435 include(CheckIncludeFiles)
436 check_include_files(string.h HAVE_STRING_H)
437 check_include_files(math.h HAVE_MATH_H)
438 check_include_files(limits.h HAVE_LIMITS_H)
439 check_include_files(memory.h HAVE_MEMORY_H)
440 check_include_files(unistd.h HAVE_UNISTD_H)
441 check_include_files(direct.h HAVE_DIRECT_H)
442 check_include_files(pwd.h HAVE_PWD_H)
443 check_include_files(stdint.h HAVE_STDINT_H)
444 check_include_files(stdlib.h HAVE_STDLIB_H)
445 check_include_files(pthread.h HAVE_PTHREAD_H)
446 check_include_files(dirent.h HAVE_DIRENT_H)
447 check_include_files(inttypes.h HAVE_INTTYPES_H)
448 check_include_files(regex.h HAVE_REGEX_H)
449 check_include_files(sys/types.h HAVE_SYS_TYPES_H)
450 check_include_files(sys/stat.h HAVE_SYS_STAT_H)
451 check_include_files(sys/time.h HAVE_SYS_TIME_H)
452 check_include_files(rpc/rpc.h HAVE_RPC_RPC_H)
453 check_include_files("rpc/rpc.h;rpc/xdr.h" HAVE_RPC_XDR_H)
454 check_include_files(io.h HAVE_IO_H)
455 check_include_files(sched.h HAVE_SCHED_H)
457 include(CheckFunctionExists)
458 check_function_exists(strcasecmp HAVE_STRCASECMP)
459 check_function_exists(strdup HAVE_STRDUP)
460 check_function_exists(vprintf HAVE_VPRINTF)
461 check_function_exists(memcmp HAVE_MEMCMP)
462 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
463 check_function_exists(memalign HAVE_MEMALIGN)
464 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
465 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
466 check_function_exists(isnan HAVE_ISNAN)
467 check_function_exists(_isnan HAVE__ISNAN)
468 check_function_exists(fsync HAVE_FSYNC)
469 check_function_exists(_fileno HAVE__FILENO)
470 check_function_exists(fileno HAVE_FILENO)
471 check_function_exists(_commit HAVE__COMMIT)
472 check_function_exists(sigaction HAVE_SIGACTION)
473 check_function_exists(sysconf HAVE_SYSCONF)
474 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
475 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
476 check_function_exists(rsqrt HAVE_RSQRT)
477 check_function_exists(rsqrtf HAVE_RSQRTF)
478 check_function_exists(sqrtf HAVE_SQRTF)
480 include(CheckLibraryExists)
481 check_library_exists(m sqrt "" HAVE_LIBM)
482 check_library_exists(m cbrt "" HAVE_CBRT)
485 include(CheckTypeSize)
487 check_type_size("bool" SIZEOF_BOOL) # will also set HAVE_BOOL
488 check_type_size("int" SIZEOF_INT)
489 check_type_size("long int" SIZEOF_LONG_INT)
490 check_type_size("long long int" SIZEOF_LONG_LONG_INT)
491 check_type_size("off_t" SIZEOF_OFF_T)
492 check_type_size("void *" SIZEOF_VOIDP)
494 if (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
496 else (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
497 set(GMX_64_BIT FALSE)
498 endif (CMAKE_C_SIZEOF_DATA_PTR EQUAL 8)
500 # Check for some basic types that we *need*, so set these to int if they are not present
501 check_type_size(uid_t uid_t)
508 check_type_size(gid_t gid_t)
515 check_type_size(size_t size_t)
522 check_type_size(off_t off_t)
529 include(TestBigEndian)
530 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
535 ########################################################################
536 # Find external packages #
537 ########################################################################
539 if(GMX_PREFER_STATIC_LIBS)
540 # On Linux .a is the static library suffix, on Mac OS X .lib can also
541 # be used, so we'll add both to the preference list.
542 SET(CMAKE_FIND_LIBRARY_SUFFIXES ".lib;.a" ${CMAKE_FIND_LIBRARY_SUFFIXES})
543 if(SHARED_LIBS_DEFAULT)
544 if(BUILD_SHARED_LIBS) #Warn the user about the combination. But don't overwrite the request.
545 message(WARNING "Static libraries requested, and shared Gromacs libraries requested.")
546 elseif(NOT DEFINED BUILD_SHARED_LIBS) #Change default to OFF. Don't warn if it's already off.
547 message(WARNING "Static libraries requested, the GROMACS libraries will also be build static (BUILD_SHARED_LIBS=OFF)")
548 set(SHARED_LIBS_DEFAULT OFF)
553 option(BUILD_SHARED_LIBS "Enable shared libraries (can be problematic with MPI, Windows)" ${SHARED_LIBS_DEFAULT})
555 option(GMX_GSL "Add support for gsl" OFF)
560 include_directories(${GSL_INCLUDE_DIR})
566 option(GMX_X11 "Use X window system" OFF)
569 # X11 includes/libraries are only set in the ngmx subdirectory!
576 set(THREAD_MPI_LIB thread_mpi)
578 tmpi_get_source_list(THREAD_MPI_SRC)
579 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
582 tmpi_get_source_list(THREAD_MPI_SRC NOMPI)
583 endif(GMX_THREAD_MPI)
586 set(CUDA_BUILD_EMULATION OFF)
587 find_package(CUDA 3.1 REQUIRED)
588 add_definitions(-DGMX_OPENMM)
589 if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
590 set(CUDA_VERBOSE_BUILD ON)
596 # now that we have detected the dependencies, do the second configure pass
601 find_library(ACCELERATE_FRAMEWORK Accelerate)
602 list(APPEND GMX_EXTRA_LIBRARIES ${ACCELERATE_FRAMEWORK})
609 if(WIN32 AND NOT CYGWIN)
610 set(GMX_NATIVE_WINDOWS 1)
613 # only bother with finding git and using version.h if the source is a git repo
614 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
616 # We need at least git v1.5.3 be able to parse git's date output. If not
617 # found or the version is too small, we can't generate version information.
620 # Find out the git version
621 if(GIT_FOUND AND NOT GIT_VERSION)
622 execute_process(COMMAND ${GIT_EXECUTABLE} "--version"
623 OUTPUT_VARIABLE _exec_out
624 OUTPUT_STRIP_TRAILING_WHITESPACE)
625 string(REGEX REPLACE "git version (.*)" "\\1" GIT_VERSION ${_exec_out})
626 set(GIT_VERSION ${GIT_VERSION} CACHE STRING "Git version")
627 mark_as_advanced(GIT_VERSION)
630 if(NOT GIT_FOUND OR GIT_VERSION VERSION_LESS "1.5.3")
631 message("No compatible git version found, won't be able to generate proper development version information.")
632 set(USE_VERSION_H OFF)
636 set(USE_VERSION_H OFF)
639 ########################################################################
640 # Generate development version info for cache
641 ########################################################################
642 # set(GEN_VERSION_INFO_INTERNAL "ON")
643 # include(gmxGenerateVersionString)
645 ########################################################################
646 # Our own GROMACS tests
647 ########################################################################
649 add_definitions( -DHAVE_CONFIG_H )
650 include_directories(${CMAKE_BINARY_DIR}/src)
651 include_directories(${CMAKE_BINARY_DIR}/include)
652 include_directories(${CMAKE_SOURCE_DIR}/include)
654 include(gmxTestInlineASM)
655 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
657 include(gmxSetBuildInformation)
658 gmx_set_build_information()
659 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
660 # The timestep counter headers do not include config.h
661 add_definitions(-DHAVE_RDTSCP)
662 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
664 include(gmxTestFloatFormat)
665 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
666 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
667 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
669 include(gmxTestLargeFiles)
670 gmx_test_large_files(GMX_LARGEFILES)
672 include(gmxTestSignal)
673 gmx_test_sigusr1(HAVE_SIGUSR1)
675 include(gmxTestInline)
676 gmx_test_inline(INLINE_KEYWORD)
678 include(gmxTestRestrict)
679 gmx_test_restrict(RESTRICT_KEYWORD)
681 include(gmxTestPipes)
682 gmx_test_pipes(HAVE_PIPES)
684 include(gmxTestIsfinite)
685 gmx_test_isfinite(HAVE_ISFINITE)
686 gmx_test__isfinite(HAVE__ISFINITE)
687 gmx_test__finite(HAVE__FINITE)
690 gmx_test_xdr(GMX_SYSTEM_XDR)
691 if(NOT GMX_SYSTEM_XDR)
692 set(GMX_INTERNAL_XDR 1)
693 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_INTERNAL_XDR")
694 endif(NOT GMX_SYSTEM_XDR)
696 # Process nonbonded accelerated kernels settings
697 string(TOUPPER ${GMX_CPU_ACCELERATION} ${GMX_CPU_ACCELERATION})
698 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
700 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
702 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" GROMACS_C_FLAGS)
703 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
704 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
705 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
707 if (CMAKE_CXX_COMPILER_LOADED)
708 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" GROMACS_CXX_FLAGS)
709 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
710 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
711 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
714 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
716 # Only test the include after we have tried to add the correct flag for SSE2 support
717 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${GROMACS_C_FLAGS})
719 if(NOT HAVE_EMMINTRIN_H)
720 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
721 endif(NOT HAVE_EMMINTRIN_H)
723 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
724 # The user should not be able to set this orthogonally to the acceleration
726 if (NOT ACCELERATION_QUIETLY)
727 message(STATUS "Enabling SSE2 Gromacs acceleration, and it will help compiler optimization.")
730 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
732 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" GROMACS_C_FLAGS)
733 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
734 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" GROMACS_C_FLAGS)
735 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
736 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
737 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
738 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
739 # intrinsics when SSE2 support is enabled, so we try that instead.
740 if (GMX_NATIVE_WINDOWS)
741 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" GROMACS_C_FLAGS)
743 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
745 if (CMAKE_CXX_COMPILER_LOADED)
746 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" GROMACS_CXX_FLAG)
747 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
748 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" GROMACS_CXX_FLAGS)
749 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
750 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
751 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
752 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
753 # intrinsics when SSE2 support is enabled, so we try that instead.
754 if (GMX_NATIVE_WINDOWS)
755 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" GROMACS_CXX_FLAGS)
757 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
760 # This must come after we have added the -msse4.1 flag on some platforms.
761 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${GROMACS_C_FLAGS})
763 if(NOT HAVE_SMMINTRIN_H)
764 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
765 endif(NOT HAVE_SMMINTRIN_H)
767 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
768 # The user should not be able to set this orthogonally to the acceleration
769 set(GMX_X86_SSE4_1 1)
771 if (NOT ACCELERATION_QUIETLY)
772 message(STATUS "Enabling SSE4.1 Gromacs acceleration, and it will help compiler optimization.")
775 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
777 # Set the AVX compiler flag for both these choices!
779 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" GROMACS_C_FLAGS)
780 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
781 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" GROMACS_C_FLAGS)
782 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
783 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
784 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
785 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
787 if (CMAKE_CXX_COMPILER_LOADED)
788 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" GROMACS_CXX_FLAGS)
789 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
790 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" GROMACS_CXX_FLAGS)
791 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
792 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
793 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
794 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
797 # Set the FMA4 flags (MSVC doesn't require any)
798 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
799 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" GROMACS_C_FLAGS)
800 if (NOT GNU_FMA_CFLAG)
801 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
802 endif(NOT GNU_FMA_CFLAG)
803 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" GROMACS_C_FLAGS)
804 # No big deal if we do not have xop, so no point yelling warnings about it.
805 if (CMAKE_CXX_COMPILER_LOADED)
806 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" GROMACS_CXX_FLAGS)
807 if (NOT GNU_FMA_CXXFLAG)
808 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
809 endif (NOT GNU_FMA_CXXFLAG)
810 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" GROMACS_CXX_FLAGS)
811 # No big deal if we do not have xop, so no point yelling warnings about it.
815 # Only test the header after we have tried to add the flag for AVX support
816 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${GROMACS_C_FLAGS})
818 if(NOT HAVE_IMMINTRIN_H)
819 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
820 endif(NOT HAVE_IMMINTRIN_H)
822 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
823 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
824 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
825 COMPILE_DEFINITIONS "${GROMACS_C_FLAGS}")
827 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
831 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
832 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${GROMACS_C_FLAGS})
833 check_include_file(intrin.h HAVE_INTRIN_H ${GROMACS_C_FLAGS})
835 # The user should not be able to set this orthogonally to the acceleration
836 set(GMX_X86_SSE4_1 1)
839 # But just enable one of the choices internally...
840 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
841 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
842 set(GMX_X86_AVX_128_FMA 1)
843 if (NOT ACCELERATION_QUIETLY)
844 message(STATUS "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add), and it will help compiler optimization.")
847 # If we are not doing AVX_128, it must be AVX_256...
848 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
849 set(GMX_X86_AVX_256 1)
850 if (NOT ACCELERATION_QUIETLY)
851 message(STATUS "Enabling 256-bit AVX Gromacs acceleration, and it will help compiler optimization.")
855 elseif(${GMX_CPU_ACCELERATION} STREQUAL "FORTRAN")
857 # Fortran is temporarily disabled while we push in nbNxN kernels.
858 # We need to fake it a bit here to avoid jenkins build errors!
859 # add_definitions(-DGMX_FORTRAN)
861 elseif(${GMX_CPU_ACCELERATION} STREQUAL "BLUEGENE")
862 # GMX_CPU_ACCELERATION=BlueGene should be set in the Toolchain-BlueGene?-???.cmake file
863 if (NOT ACCELERATION_QUIETLY)
864 message(STATUS "Configuring for BlueGene")
867 if (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
868 set(SHARED_LIBS_DEFAULT OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
869 set(BUILD_SHARED_LIBS OFF CACHE BOOL "Shared libraries not compatible with BlueGene/L, disabled!" FORCE)
870 endif (${CMAKE_SYSTEM_NAME} STREQUAL "BlueGeneL")
871 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on BlueGene" FORCE)
872 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on BlueGene" FORCE)
873 set(GMX_X11 OFF CACHE BOOL "X11 not compatible with BlueGene, disabled!" FORCE)
874 set(GMX_THREAD_MPI OFF CACHE BOOL "Thread-MPI not compatible with BlueGene, disabled!" FORCE)
875 set(GMX_MPI ON CACHE BOOL "Use MPI on BlueGene" FORCE)
876 # Access to /etc/passwd is not available on the back end of BlueGene,
877 # despite being detected by CMake. This can cause linker warnings
878 # about harmless things in src/gmxlib/string2.h.
880 # The automatic testing for endianness does not work for the BlueGene cross-compiler
881 set(GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP byte order (by default)" FORCE)
882 set(GMX_IEEE754_BIG_ENDIAN_WORD_ORDER 1 CACHE INTERNAL "BlueGene has big endian FP word order (by default)" FORCE)
883 elseif(${GMX_CPU_ACCELERATION} STREQUAL "POWER6")
885 set(GMX_SOFTWARE_INVSQRT OFF CACHE BOOL "Do not use software reciprocal square root on Power6" FORCE)
886 set(GMX_POWERPC_INVSQRT ON CACHE BOOL "Use hardware reciprocal square root on Power6" FORCE)
887 else(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
888 MESSAGE(FATAL_ERROR "Unrecognized option for accelerated kernels: ${GMX_CPU_ACCELERATION}. Pick one of None, SSE2, SSE4.1, AVX_128_FMA, AVX_256, Fortran, BlueGene, Power6")
889 endif(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
890 set(ACCELERATION_QUIETLY TRUE CACHE INTERNAL "")
892 if(GMX_FORTRAN OR GMX_POWER6)
894 message(FATAL_ERROR "FORTRAN/POWER6 is incompatible with thread-MPI and only provides a speed-up on certain IBM compilers. Disable FORTRAN (or threads if you really want to use FORTRAN kernels).")
895 endif(GMX_THREAD_MPI)
896 enable_language(Fortran)
897 include(FortranCInterface)
898 discover_fortran_mangling(prefix isupper suffix extra_under_score found)
899 if(extra_under_score)
901 endif(extra_under_score)
903 set(prefix "${prefix} ##")
906 set(suffix "## ${suffix}")
908 set(extrasuffix "${suffix}${extrasuffix}")
912 # Don't know if this is needed, but it can't hurt
913 set(extrasuffix "## ${extrasuffix}")
918 set(F77_FUNCDEF "${prefix} NAME ${suffix}")
919 set(F77_FUNCDEF_ "${prefix} NAME ${extrasuffix}")
921 set(F77_FUNCDEF "${prefix} name ${suffix}")
922 set(F77_FUNCDEF_ "${prefix} name ${extrasuffix}")
924 else(GMX_FORTRAN OR GMX_POWER6)
925 set(F77_FUNCDEF "name ## _")
926 set(F77_FUNCDEF_ "name ## _")
927 endif(GMX_FORTRAN OR GMX_POWER6)
929 # Process QM/MM Settings
930 string(TOUPPER ${GMX_QMMM_PROGRAM} ${GMX_QMMM_PROGRAM})
931 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
932 set(GMX_QMMM_GAUSSIAN 1)
933 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
934 set(GMX_QMMM_MOPAC 1)
935 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
936 set(GMX_QMMM_GAMESS 1)
937 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
939 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
941 else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
942 MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
943 endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
945 # Process FFT library settings - if not OpenMM build
946 string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
949 if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
956 if(GMX_BUILD_OWN_FFTW)
957 add_subdirectory(src/contrib/fftw)
959 find_package(FFTW COMPONENTS ${FFTW})
962 string(TOUPPER "${FFTW}" FFTW)
963 set(PKG_FFT "${${FFTW}_PKG}")
964 include_directories(${${FFTW}_INCLUDE_DIRS})
965 set(FFT_LIBRARIES ${${FFTW}_LIBRARIES})
966 if(NOT ${FFTW}_FOUND)
967 MESSAGE(FATAL_ERROR "Cannot find FFTW 3 (with correct precision - libfftw3f for single-precision GROMACS or libfftw3 for double-precision GROMACS). Either choose the right precision, choose another FFT(W) library, enable the advanced option to let GROMACS build FFTW 3 for you, or use the really slow GROMACS built-in fftpack library.")
972 if (NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND NOT ${FFTW}_HAVE_SIMD)
973 message(WARNING "The fftw library found is compiled without SIMD support, which makes it slow. Consider recompiling it or contact your admin")
976 if(NOT ${GMX_CPU_ACCELERATION} STREQUAL "NONE" AND ${FFTW}_HAVE_AVX)
977 # If we're not doing CPU acceleration, we don't care about FFTW performance on x86 either
978 message(WARNING "The FFTW library was compiled with --enable-avx to enable AVX SIMD instructions. That might sound like a good idea for your processor, but for FFTW versions up to 3.3.3, these are slower than the SSE/SSE2 SIMD instructions for the way GROMACS uses FFTs. Limitations in the way FFTW allows GROMACS to measure performance make it awkward for either GROMACS or FFTW to make the decision for you based on runtime performance. You should compile a different FFTW library with --enable-sse or --enable-sse2. If you have a more recent FFTW, you may like to compare the performance of GROMACS with FFTW libraries compiled with and without --enable-avx. However, the GROMACS developers do not really expect the FFTW AVX optimization to help, because the performance is limited by memory access, not computation.")
981 elseif(${GMX_FFT_LIBRARY} STREQUAL "MKL")
982 # MESSAGE(STATUS "Using external FFT library - Intel MKL")
983 find_package(MKL REQUIRED)
984 include_directories(${MKL_INCLUDE_DIR})
985 set(FFT_LIBRARIES ${MKL_LIBRARIES})
986 set(PKG_FFT_LIBS ${MKL_LIBRARIES})
991 #elseif(${GMX_FFT_LIBRARY} STREQUAL "ACML")
992 # MESSAGE(STATUS "Using external FFT library - AMD core math library")
993 # set(GMX_FFT_ACML 1)
994 elseif(${GMX_FFT_LIBRARY} STREQUAL "FFTPACK")
995 MESSAGE(STATUS "Using internal FFT library - fftpack")
996 set(GMX_FFT_FFTPACK 1)
997 else(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
998 MESSAGE(FATAL_ERROR "Invalid FFT library setting: ${GMX_FFT_LIBRARY}. Choose one of: fftw3, mkl, fftpack")
999 endif(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
1001 # enable threaded fftw3 if we've found it
1002 if(FFTW3_THREADS OR FFTW3F_THREADS)
1003 add_definitions(-DFFT5D_FFTW_THREADS)
1006 set(GMX_EXTERNAL_BLAS TRUE CACHE BOOL "Use external BLAS instead of built-in")
1007 set(GMX_EXTERNAL_LAPACK TRUE CACHE BOOL "Use external LAPACK instead of built-in")
1008 # MKL has BLAS/LAPACK routines
1009 if(NOT HAVE_MKL AND NOT ACCELERATE_FRAMEWORK)
1010 if(GMX_EXTERNAL_BLAS)
1012 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_BLAS_USER})
1014 set(BLAS_FIND_QUIETLY ON)
1017 list(APPEND GMX_EXTRA_LIBRARIES ${BLAS_LIBRARIES})
1019 MESSAGE(STATUS "Using internal BLAS library")
1020 set(GMX_EXTERNAL_BLAS FALSE CACHE BOOL "Use external BLAS instead of built-in" FORCE)
1022 endif(GMX_BLAS_USER)
1023 endif(GMX_EXTERNAL_BLAS)
1024 if(GMX_EXTERNAL_LAPACK)
1025 if (GMX_LAPACK_USER)
1026 list(APPEND GMX_EXTRA_LIBRARIES ${GMX_LAPACK_USER})
1027 else(GMX_LAPACK_USER)
1028 set(LAPACK_FIND_QUIETLY ON)
1029 find_package(LAPACK)
1031 list(APPEND GMX_EXTRA_LIBRARIES ${LAPACK_LIBRARIES})
1033 MESSAGE(STATUS "Using internal LAPACK library")
1034 set(GMX_EXTERNAL_LAPACK FALSE CACHE BOOL "Use external LAPACK instead of built-in" FORCE)
1036 endif(GMX_LAPACK_USER)
1037 endif(GMX_EXTERNAL_LAPACK)
1039 mark_as_advanced(GMX_EXTERNAL_LAPACK)
1040 mark_as_advanced(GMX_EXTERNAL_BLAS)
1042 set(GMX_USE_PLUGINS OFF CACHE INTERNAL "Whether GROMACS will really try to compile support for VMD plugins")
1044 if(GMX_LOAD_PLUGINS)
1045 if(CYGWIN OR NOT WIN32)
1046 # Native Windows does not have, nor need dlopen
1047 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
1048 include(gmxTestdlopen)
1049 gmx_test_dlopen(HAVE_DLOPEN)
1052 # so, should we use plug-ins?
1053 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
1056 "Found the ability to use plug-ins when building shared libaries, "
1057 "so will compile to use plug-ins (e.g. to read VMD-supported file "
1060 if(NOT GMX_VMD_PLUGIN_PATH)
1063 set(GMX_USE_PLUGINS ON)
1064 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
1065 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
1069 endif(GMX_LOAD_PLUGINS)
1070 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
1072 if(EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
1073 if(NOT CMAKE_CROSSCOMPILING)
1074 option(GMX_BUILD_MANPAGES "Build man pages" ON)
1076 message(STATUS "Building the man pages is not available when "
1077 "cross-compiling the developer version from git")
1080 #make sure source package contains all man pages
1081 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/man/man1/ngmx.1")
1082 message(FATAL_ERROR "Man pages are missing from source package.")
1085 mark_as_advanced(GMX_BUILD_MANPAGES)
1087 # Math and thread libraries must often come after all others when linking...
1089 list(APPEND GMX_EXTRA_LIBRARIES m)
1093 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
1094 "Path to swindirect.h")
1095 include_directories(${COREWRAP_INCLUDE_DIR})
1098 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
1099 # these are set after everything else
1100 if (NOT DEFINED GROMACS_C_FLAGS_SET)
1101 set(GROMACS_C_FLAGS_SET true CACHE INTERNAL "Whether to reset the C flags"
1103 set(CMAKE_C_FLAGS "${GROMACS_C_FLAGS} ${CMAKE_C_FLAGS}" CACHE STRING
1104 "Flags used by the compiler during all build types" FORCE)
1105 if (CMAKE_CXX_COMPILER_LOADED)
1106 set(CMAKE_CXX_FLAGS "${GROMACS_CXX_FLAGS} ${CMAKE_CXX_FLAGS}" CACHE STRING
1107 "Flags used by the compiler during all build types" FORCE)
1109 set(CMAKE_EXE_LINKER_FLAGS
1110 "${GROMACS_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}"
1111 CACHE STRING "Linker flags for creating executables" FORCE)
1112 set(CMAKE_SHARED_LINKER_FLAGS
1113 "${GROMACS_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}"
1114 CACHE STRING "Linker flags for creating shared libraries" FORCE)
1115 endif (NOT DEFINED GROMACS_C_FLAGS_SET)
1118 #Unset all OpenMP flags in case OpenMP was disabled either by the user
1119 #or because it was only partially detected (e.g. only for C but not C++ compiler)
1120 unset(OpenMP_C_FLAGS CACHE)
1121 unset(OpenMP_CXX_FLAGS CACHE)
1122 unset(OpenMP_LINKER_FLAGS CACHE)
1123 unset(OpenMP_SHARED_LINKER_FLAGS)
1126 ######################################
1127 # Output compiler and CFLAGS used
1128 ######################################
1129 get_compiler_info(C BUILD_C_COMPILER BUILD_CFLAGS)
1130 if (CMAKE_CXX_COMPILER_LOADED)
1131 get_compiler_info(CXX BUILD_CXX_COMPILER BUILD_CXXFLAGS)
1134 ########################################################################
1135 # Specify install locations and which subdirectories to process #
1136 ########################################################################
1137 if (GMX_USE_RELATIVE_INSTALL_PATH)
1138 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
1139 mark_as_advanced(GMX_INSTALL_PREFIX)
1141 set(GMX_INSTALL_PREFIX "${CMAKE_INSTALL_PREFIX}/")
1144 if ( NOT DEFINED GMXLIB )
1147 set(LIB_INSTALL_DIR "${GMX_INSTALL_PREFIX}${GMXLIB}")
1148 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
1149 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/gromacs)
1150 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
1151 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
1153 set(GMXLIBDIR ${DATA_INSTALL_DIR}/top)
1155 ##################################################################
1156 # Shared library settings - Darwin uses INSTALL_NAME_DIR instead!
1157 ##################################################################
1158 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
1159 set(CMAKE_SKIP_BUILD_RPATH FALSE)
1160 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
1161 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
1162 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
1165 #COPYING file: Only necessary for binary distributions.
1166 #Simpler to always install.
1167 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
1169 add_subdirectory(share)
1170 add_subdirectory(include)
1171 add_subdirectory(src)
1172 add_subdirectory(scripts)
1174 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1175 # Don't bother the user after the first configure pass.
1176 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1177 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1178 unset(CUDA_NOTFOUND_AUTO)
1179 unset(CUDA_NOTFOUND_MESSAGE)
1181 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1183 #######################
1185 #######################
1187 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1188 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1190 ###########################
1191 ADD_CUSTOM_TARGET(uninstall
1192 "${CMAKE_COMMAND}" -P
1193 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1194 ###########################
1196 ########################################################################
1198 ########################################################################
1201 mark_as_advanced(BUILD_TESTING)
1204 add_subdirectory(tests)